BioLiP

PDB

BioLiP

PDB CCD ID:

WG8

Number of entries in BioLiP:

Chemical formula:

C13 H10 N2 O3 S

InChI:

InChI=1S/C13H10N2O3S/c16-10-3-1-2-7-4-5-8(14-11(7)10)12-15-9(6-19-12)13(17)18/h1-5,9,16H,6H2,(H,17,18)/t9-/m1/s1

InChIKey:

ORCRDPGEVSKAFA-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@H]1CSC(=N1)c2ccc3cccc(O)c3n2
OpenEye OEToolkits 1.7.6	c1cc2ccc(nc2c(c1)O)C3=NC(CS3)C(=O)O
OpenEye OEToolkits 1.7.6	c1cc2ccc(nc2c(c1)O)C3=N[C@H](CS3)C(=O)O
ACDLabs 12.01	O=C(O)C1N=C(SC1)c2nc3c(cc2)cccc3O
CACTVS 3.385	OC(=O)[CH]1CSC(=N1)c2ccc3cccc(O)c3n2

Name:

(4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

ChEMBL:

CHEMBL3427183

ZINC:

ZINC000263620855

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).